2-[(3,4-diethoxyphenyl)methyl]-5-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3,4-oxadiazole

C21H22F2N2O5 — CID 19542580

IUPAC2-[(3,4-diethoxyphenyl)methyl]-5-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3,4-oxadiazole
SMILESCCOc1ccc(Cc2nnc(-c3ccc(OC(F)F)c(OC)c3)o2)cc1OCC
InChIInChI=1S/C21H22F2N2O5/c1-4-27-15-8-6-13(10-18(15)28-5-2)11-19-24-25-20(30-19)14-7-9-16(29-21(22)23)17(12-14)26-3/h6-10,12,21H,4-5,11H2,1-3H3
InChIKeyHJHWAVBAEXZMOB-UHFFFAOYSA-N
MW420.41 g/mol
LogP4.73
Rot. Bonds10

About 2-[(3,4-diethoxyphenyl)methyl]-5-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3,4-oxadiazole

2-[(3,4-diethoxyphenyl)methyl]-5-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3,4-oxadiazole (PubChem CID 19542580) has the molecular formula C21H22F2N2O5 and a molecular weight of 420.41 g/mol. Its IUPAC name is 2-[(3,4-diethoxyphenyl)methyl]-5-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3,4-diethoxyphenyl)methyl]-5-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3,4-oxadiazole
PubChem CID19542580
Molecular FormulaC21H22F2N2O5
Molecular Weight420.41 g/mol
Exact Mass420.15
IUPAC Name2-[(3,4-diethoxyphenyl)methyl]-5-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3,4-oxadiazole
SMILESCCOc1ccc(Cc2nnc(-c3ccc(OC(F)F)c(OC)c3)o2)cc1OCC
InChIInChI=1S/C21H22F2N2O5/c1-4-27-15-8-6-13(10-18(15)28-5-2)11-19-24-25-20(30-19)14-7-9-16(29-21(22)23)17(12-14)26-3/h6-10,12,21H,4-5,11H2,1-3H3
InChIKeyHJHWAVBAEXZMOB-UHFFFAOYSA-N
XLogP4.73
TPSA75.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-chlorophenyl)methyl]-5-[4-(difluoromethoxy)-3-ethoxyphenyl]-1,3,4-oxadiazole
CID 19552698
2-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole
CID 19550804
2-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 19554615
2-(3-bromo-4-methoxyphenyl)-5-(3,4-diethoxyphenyl)-1,3,4-oxadiazole
CID 166198597
2-[4-(difluoromethoxy)-3-methoxyphenyl]-5-(2-fluorophenyl)-1,3,4-oxadiazole
CID 19554513
2-(3,4-diethoxyphenyl)-5-methyl-1,3,4-oxadiazole
CID 71563513
2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 60558848
2-(4-butoxy-3-methoxyphenyl)-5-(chloromethyl)-1,3,4-oxadiazole
CID 16769325
2-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[1-(difluoromethyl)pyrazol-3-yl]-1,3,4-oxadiazole
CID 19552582
1-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 62859269
4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfonylmethyl]-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole
CID 47022727
2-[(Z)-1-chloro-2-[4-(difluoromethoxy)-3-ethoxyphenyl]ethenyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 9032189

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-diethoxyphenyl)methyl]-5-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(3,4-diethoxyphenyl)methyl]-5-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3,4-oxadiazole (CID 19542580) is 2-[(3,4-diethoxyphenyl)methyl]-5-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3,4-diethoxyphenyl)methyl]-5-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3,4-diethoxyphenyl)methyl]-5-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3,4-oxadiazole is CCOc1ccc(Cc2nnc(-c3ccc(OC(F)F)c(OC)c3)o2)cc1OCC.
What is the InChIKey of 2-[(3,4-diethoxyphenyl)methyl]-5-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3,4-oxadiazole?
The InChIKey is HJHWAVBAEXZMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O5/c1-4-27-15-8-6-13(10-18(15)28-5-2)11-19-24-25-20(30-19)14-7-9-16(29-21(22)23)17(12-14)26-3/h6-10,12,21H,4-5,11H2,1-3H3.
What are the key properties of 2-[(3,4-diethoxyphenyl)methyl]-5-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3,4-oxadiazole?
2-[(3,4-diethoxyphenyl)methyl]-5-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3,4-oxadiazole has a molecular weight of 420.41 g/mol, XLogP of 4.73, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-diethoxyphenyl)methyl]-5-[4-(difluoromethoxy)-3-methoxyphenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 19542580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).